All results from a given calculation for HPO (Hydrogen phosphorus oxide)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -416.433279 |
Energy at 298.15K | |
HF Energy | -416.128071 |
Nuclear repulsion energy | 49.026703 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.058 |
-0.490 |
0.000 |
O2 |
0.058 |
1.024 |
0.000 |
H3 |
-1.343 |
-0.846 |
0.000 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
P1 | | 1.5144 | 1.4459 |
O2 | 1.5144 | | 2.3370 | H3 | 1.4459 | 2.3370 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
P1 |
H3 |
104.246 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability